3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine

C20H22ClF2N5 — CID 135346293

IUPAC3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCC4(CC4N(C)C)C3)c12
InChIInChI=1S/C20H22ClF2N5/c1-24-12-6-11(22)16(23)14-15-18(10(21)8-25-19(15)26-17(12)14)28-5-4-20(9-28)7-13(20)27(2)3/h6,8,13,24H,4-5,7,9H2,1-3H3,(H,25,26)
InChIKeyJZARVPARQPKMAY-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.22
Rot. Bonds3

About 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine

3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 135346293) has the molecular formula C20H22ClF2N5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine
PubChem CID135346293
Molecular FormulaC20H22ClF2N5
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCC4(CC4N(C)C)C3)c12
InChIInChI=1S/C20H22ClF2N5/c1-24-12-6-11(22)16(23)14-15-18(10(21)8-25-19(15)26-17(12)14)28-5-4-20(9-28)7-13(20)27(2)3/h6,8,13,24H,4-5,7,9H2,1-3H3,(H,25,26)
InChIKeyJZARVPARQPKMAY-UHFFFAOYSA-N
XLogP4.22
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine with MolForge

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Related Compounds

[3-chloro-5,6-difluoro-4-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-azaspiro[2.4]heptan-5-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
CID 166680787
6-[4-[(2S,3S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 156777961
7-[4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
CID 155775757
7-[4-(2-amino-5-azaspiro[2.4]heptan-5-yl)-5-chloro-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
CID 146264646
[3-chloro-5,6-difluoro-4-[3-(trifluoromethyl)piperazin-1-yl]-9H-pyrido[2,3-b]indol-8-yl]-methylcarbamic acid
CID 135346330
4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
CID 160807190
6-[4-[3-[(dimethylamino)methyl]-3-methylpyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135346029
(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066398
4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066500
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371004
6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 135345911
4-[(2S)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-N-methyl-9H-indeno[2,1-b]pyridin-8-amine
CID 160621659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine (CID 135346293) is 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine is CNc1cc(F)c(F)c2c1[nH]c1ncc(Cl)c(N3CCC4(CC4N(C)C)C3)c12.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is JZARVPARQPKMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5/c1-24-12-6-11(22)16(23)14-15-18(10(21)8-25-19(15)26-17(12)14)28-5-4-20(9-28)7-13(20)27(2)3/h6,8,13,24H,4-5,7,9H2,1-3H3,(H,25,26).
What are the key properties of 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine?
3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 405.88 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 135346293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).